CID 24845064

89516-65-4

Structural Information

Molecular Formula
C27H23Cl3N4O2S
SMILES
C1CN(CCN1CC2C(=O)N(C(=S)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H23Cl3N4O2S/c28-18-5-4-8-22(14-18)32-11-9-31(10-12-32)17-24-25(35)33(21-6-2-1-3-7-21)27(37)34(26(24)36)23-15-19(29)13-20(30)16-23/h1-8,13-16,24H,9-12,17H2
InChIKey
LGXBYKOIRVUNDS-UHFFFAOYSA-N
Compound name
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-(3,5-dichlorophenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.0607 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.06798 230.2
[M+Na]+ 595.04992 237.6
[M-H]- 571.05342 237.0
[M+NH4]+ 590.09452 230.3
[M+K]+ 611.02386 228.0
[M+H-H2O]+ 555.05796 216.5
[M+HCOO]- 617.05890 221.3
[M+CH3COO]- 631.07455 233.7
[M+Na-2H]- 593.03537 222.3
[M]+ 572.06015 229.5
[M]- 572.06125 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.